Ethanone, 1-(2,4,6-trimethylphenyl)-

HCID 15461

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Basic information

CAS: 1667-01-2
Standard SMILES: CC(=O)c1c(C)cc(C)cc1C
InChIKey: XWCIICLTKWRWCI-UHFFFAOYSA-N
Molecular formula: C11H14O
Average molar mass: 162.23 g/mol
Monoisotopic mass: 162.10446507

Overview

R1204 is G-protein-coupled receptor modulator. It is developed for the treatment of depression.

Names & identifiers

Preferred name: Ethanone, 1-(2,4,6-trimethylphenyl)-
IUPAC: 1-(2,4,6-trimethylphenyl)ethanone
English name: 2',4',6'-Trimethylacetophenone
Molecular formula: C11H14O
Molecular weight: 162.23

Names & synonyms

1667-01-22',4',6'-TRIMETHYLACETOPHENONEAcetomesityleneEthanone, 1-(2,4,6-trimethylphenyl)-Mesityl methyl ketoneAcetophenone, 2',4',6'-trimethyl-1,3,5-Trimethyl-2-acetylbenzeneEINECS 216-783-9NSC 65636AI3-11164DTXSID1061865RefChem:592431

Show more names

1-Mesitylethan-1-one2-ACETYLMESITYLENEMethylmesitylketoneMesitylmethylketoneLABOTEST-BB LT00847795

DTXCID2035350Acetophenone, 2',4',6'-trimethyl-(8CI)216-783-9InChI=1/C11H14O/c1-7-5-8(2)11(10(4)12)9(3)6-7/h5-6H,1-4H1-MesitylethanoneAcetylmesitylene1-(2,4,6-trimethylphenyl)ethanone2,4,6-trimethylacetophenone

Database identifiers

CAS: 1667-01-2
PubChem CID: 15461
DTXSID: DTXSID1061865
UNII: J9E8ZRC2WE
EC Number: 216-783-9
Nikkaji: J44.116C

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 162

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift

Physicochemical properties

Boiling point: 235 · 235-236 °C(lit.)
Density: 0.975 g/mL · 0.975 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.517(lit.)
Flash point: 230 °F · >230 °F
storage temp.: 30 °C · Store below +30°C.
solubility: Difficult to mix.
form: clear liquid
color: Colorless to Light yellow to Light orange
Specific Gravity: 0.98 · 0.98
Odor Type: Peculiar, strong and persistent odor, simultaneously non-floral and heavy-sweet-floral. Not nearly as pungent as Acetophenone, but still rather chemical in its general character.
BRN: 2044595 · 2044595
InChI: InChI=1S/C11H14O/c1-7-5-8(2)11(10(4)12)9(3)6-7/h5-6H,1-4H3
InChIKey: XWCIICLTKWRWCI-UHFFFAOYSA-N
SMILES: C(=O)(C1=C(C)C=C(C)C=C1C)C
CAS DataBase Reference: 1667 · 1667-01-2(CAS DataBase Reference)
FDA UNII: 9 E8ZRC2WE · J9E8ZRC2WE
EPA Substance Registry System: 2 · 2',4',6'-Trimethylacetophenone (1667-01-2)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
PPE: Eyeshields, Gloves
Safety Statements: 23 · 23-24/25
WGK Germany: 3 · 3
TSCA: TSCA listed
HS Code: 29143990 · 29143990
Storage Class: 10 · 10 - Combustible liquids